# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:15:11 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2,2-difluoropentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(F)(F)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2FT  2FT  '2,2-difluoropentanedioic acid'  ligand  17  11  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2FT
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2FT  O01   O  OH1   0  -0.594   3.8658  -0.6223  -0.0724
 2FT  C02   C  C     0   0.560   2.8316   0.2079  -0.0127
 2FT  O03   O  O     0  -0.440   2.9464   1.4058   0.0521
 2FT  C04   C  CH2   0  -0.600   1.5248  -0.5377  -0.0363
 2FT  C05   C  CH2   0  -0.558   0.3332   0.4062   0.0275
 2FT  C06   C  CT    0   0.691  -0.9814  -0.3252  -0.0010
 2FT  F07   F  F     0  -0.343  -1.1063  -1.0606  -1.1420
 2FT  F08   F  F     0  -0.342  -1.0681  -1.2128   1.0284
 2FT  C09   C  C     0   0.480  -2.2106   0.5945   0.0778
 2FT  O10   O  O     0  -0.405  -2.1354   1.7913   0.1033
 2FT  O11   O  OH1   0  -0.581  -3.3197  -0.1101   0.1063
 2FT  HO01  H  HOH1  0   0.482   4.6952  -0.1216  -0.0574
 2FT  H04   H  HCH2  0   0.296   1.5033  -1.1486  -0.9426
 2FT  H04A  H  HCH2  0   0.296   1.5243  -1.2395   0.8016
 2FT  H05   H  HCH2  0   0.281   0.3709   1.0064   0.9378
 2FT  H05A  H  HCH2  0   0.281   0.3551   1.1045  -0.8100
 2FT  HO11  H  HOH1  0   0.498  -4.0951   0.4716   0.1503

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 2FT  O01  C02   single  1.328  0.020  1.328
 2FT  C02  O03   double  1.205  0.020  1.205
 2FT  C02  C04   single  1.505  0.020  1.505
 2FT  C04  C05   single  1.521  0.020  1.521
 2FT  C05  C06   single  1.505  0.020  1.505
 2FT  C06  F07   single  1.363  0.020  1.363
 2FT  C06  F08   single  1.362  0.020  1.362
 2FT  C06  C09   single  1.537  0.020  1.537
 2FT  C09  O10   double  1.199  0.020  1.199
 2FT  C09  O11   single  1.314  0.020  1.314
 2FT  O01  HO01  single  0.850  0.020  0.980
 2FT  C04  H04   single  0.970  0.020  1.090
 2FT  C04  H04A  single  0.970  0.020  1.090
 2FT  C05  H05   single  0.970  0.020  1.090
 2FT  C05  H05A  single  0.970  0.020  1.090
 2FT  O11  HO11  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 2FT  HO01  O01  C02  110.05  3.000
 2FT  C04   C02  O03  125.18  3.000
 2FT  C04   C02  O01  111.47  3.000
 2FT  O03   C02  O01  123.36  3.000
 2FT  H04A  C04  H04  106.07  3.000
 2FT  H04A  C04  C05  111.46  3.000
 2FT  H04   C04  C05  111.47  3.000
 2FT  H04A  C04  C02  107.86  3.000
 2FT  H04   C04  C02  107.88  3.000
 2FT  C05   C04  C02  111.84  3.000
 2FT  H05A  C05  H05  106.72  3.000
 2FT  H05A  C05  C06  108.31  3.000
 2FT  H05   C05  C06  108.26  3.000
 2FT  H05A  C05  C04  110.45  3.000
 2FT  H05   C05  C04  110.44  3.000
 2FT  C06   C05  C04  112.45  3.000
 2FT  C09   C06  F08  107.47  3.000
 2FT  C09   C06  F07  107.00  3.000
 2FT  F08   C06  F07  105.97  3.000
 2FT  C09   C06  C05  114.01  3.000
 2FT  F08   C06  C05  110.98  3.000
 2FT  F07   C06  C05  110.98  3.000
 2FT  O11   C09  O10  125.97  3.000
 2FT  O11   C09  C06  110.80  3.000
 2FT  O10   C09  C06  123.22  3.000
 2FT  HO11  O11  C09  110.73  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 2FT  CONST_01  HO01  O01  C02  O03     0.00   0.0  0
 2FT  CONST_02  HO11  O11  C09  C06   180.00   0.0  0
 2FT  Var_01    C05   C04  C02  O01  -179.83  30.0  3
 2FT  Var_02    C06   C05  C04  C02   179.76  30.0  3
 2FT  Var_03    F07   C06  C05  C04   -59.74  30.0  3
 2FT  Var_04    O10   C09  C06  C05     2.97  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 2FT  plan-1  O01   0.020
 2FT  plan-1  C02   0.020
 2FT  plan-1  O03   0.020
 2FT  plan-1  C04   0.020
 2FT  plan-1  HO01  0.020
 2FT  plan-2  C06   0.020
 2FT  plan-2  C09   0.020
 2FT  plan-2  O10   0.020
 2FT  plan-2  O11   0.020
 2FT  plan-2  HO11  0.020

